4-(5-chloro-2-methylphenyl)-N'-methyl-N-(2-pyrazol-1-ylethyl)piperazine-1-carboximidamide;hydroiodide

C18H26ClIN6 — CID 111264168

IUPAC4-(5-chloro-2-methylphenyl)-N'-methyl-N-(2-pyrazol-1-ylethyl)piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCCn1cccn1)N1CCN(c2cc(Cl)ccc2C)CC1.I
InChIInChI=1S/C18H25ClN6.HI/c1-15-4-5-16(19)14-17(15)23-10-12-24(13-11-23)18(20-2)21-7-9-25-8-3-6-22-25;/h3-6,8,14H,7,9-13H2,1-2H3,(H,20,21);1H
InChIKeyYIQGDUBCXZHAIU-UHFFFAOYSA-N
MW488.81 g/mol
LogP2.86
Rot. Bonds4

About 4-(5-chloro-2-methylphenyl)-N'-methyl-N-(2-pyrazol-1-ylethyl)piperazine-1-carboximidamide;hydroiodide

4-(5-chloro-2-methylphenyl)-N'-methyl-N-(2-pyrazol-1-ylethyl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 111264168) has the molecular formula C18H26ClIN6 and a molecular weight of 488.81 g/mol. Its IUPAC name is 4-(5-chloro-2-methylphenyl)-N'-methyl-N-(2-pyrazol-1-ylethyl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name4-(5-chloro-2-methylphenyl)-N'-methyl-N-(2-pyrazol-1-ylethyl)piperazine-1-carboximidamide;hydroiodide
PubChem CID111264168
Molecular FormulaC18H26ClIN6
Molecular Weight488.81 g/mol
Exact Mass488.10
IUPAC Name4-(5-chloro-2-methylphenyl)-N'-methyl-N-(2-pyrazol-1-ylethyl)piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCCn1cccn1)N1CCN(c2cc(Cl)ccc2C)CC1.I
InChIInChI=1S/C18H25ClN6.HI/c1-15-4-5-16(19)14-17(15)23-10-12-24(13-11-23)18(20-2)21-7-9-25-8-3-6-22-25;/h3-6,8,14H,7,9-13H2,1-2H3,(H,20,21);1H
InChIKeyYIQGDUBCXZHAIU-UHFFFAOYSA-N
XLogP2.86
TPSA48.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.81
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

4-(3-chlorophenyl)-N'-methyl-N-(2-pyrazol-1-ylethyl)piperazine-1-carboximidamide
CID 111186629
4-(2-hydroxyphenyl)-N'-methyl-N-(2-pyrazol-1-ylethyl)piperazine-1-carboximidamide
CID 111185396
4-(5-chloro-2-methylphenyl)-N'-methyl-N-[(1-methylimidazol-2-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 119131335
N'-methyl-4-phenyl-N-(2-pyrazol-1-ylethyl)piperazine-1-carboximidamide
CID 110962115
4-(5-chloro-2-methylphenyl)-N-(2-ethylsulfonylethyl)-N'-methylpiperazine-1-carboximidamide
CID 111264107
4-(2,3-dimethylphenyl)-N'-methyl-N-(3-pyrazol-1-ylpropyl)piperazine-1-carboximidamide;hydroiodide
CID 111238400
N'-methyl-N-(2-pyrazol-1-ylethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 110934488
4-(5-chloro-2-methylphenyl)-N-ethyl-N'-[(2-methylpyrazol-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111264206
4-(5-chloro-2-methylphenyl)-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111264316
4-(5-chloro-2-methylphenyl)-N'-methyl-N-(3-methylsulfonylpropyl)piperazine-1-carboximidamide;hydroiodide
CID 111264270
4-(5-chloro-2-methylphenyl)-N'-methyl-N-(4-morpholin-4-ylbutyl)piperazine-1-carboximidamide;hydroiodide
CID 111264280
N'-methyl-N-(2-pyrazol-1-ylethyl)pyrrolidine-1-carboximidamide
CID 110934489

Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-2-methylphenyl)-N'-methyl-N-(2-pyrazol-1-ylethyl)piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of 4-(5-chloro-2-methylphenyl)-N'-methyl-N-(2-pyrazol-1-ylethyl)piperazine-1-carboximidamide;hydroiodide (CID 111264168) is 4-(5-chloro-2-methylphenyl)-N'-methyl-N-(2-pyrazol-1-ylethyl)piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for 4-(5-chloro-2-methylphenyl)-N'-methyl-N-(2-pyrazol-1-ylethyl)piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for 4-(5-chloro-2-methylphenyl)-N'-methyl-N-(2-pyrazol-1-ylethyl)piperazine-1-carboximidamide;hydroiodide is C/N=C(\NCCn1cccn1)N1CCN(c2cc(Cl)ccc2C)CC1.I.
What is the InChIKey of 4-(5-chloro-2-methylphenyl)-N'-methyl-N-(2-pyrazol-1-ylethyl)piperazine-1-carboximidamide;hydroiodide?
The InChIKey is YIQGDUBCXZHAIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClN6.HI/c1-15-4-5-16(19)14-17(15)23-10-12-24(13-11-23)18(20-2)21-7-9-25-8-3-6-22-25;/h3-6,8,14H,7,9-13H2,1-2H3,(H,20,21);1H.
What are the key properties of 4-(5-chloro-2-methylphenyl)-N'-methyl-N-(2-pyrazol-1-ylethyl)piperazine-1-carboximidamide;hydroiodide?
4-(5-chloro-2-methylphenyl)-N'-methyl-N-(2-pyrazol-1-ylethyl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 488.81 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-2-methylphenyl)-N'-methyl-N-(2-pyrazol-1-ylethyl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111264168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).